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ENAMINE-ZINC04948901

 MMsINC code: MMs01569203
Type: Neutral
Formula: C16H14FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCC=C)C)-c1ccc(F)cc1
InChI:   InChI=1/C16H14FN3OS/c1-3-8-18-15(21)14-9-13-10(2)19-20(16(13)22-14)12-6-4-11(17)5-7-12/h3-7,9H,1,8H2,2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=69.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -5.20737  SlogP: 3.45032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249913  Sterimol/B1: 1.96967  Sterimol/B2: 2.53169  Sterimol/B3: 3.01084
  Sterimol/B4: 9.83934  Sterimol/L: 16.0742 
 
 Surface and Volume Properties
  Accessible surface: 558.6  Positive charged surface: 274.572  Negative charged surface: 278.351  Volume: 287.625
  Hydrophobic surface: 440.545  Hydrophilic surface: 118.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.